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All results from a given calculation for SeO2 (Selenium dioxide)

using model chemistry: MP3=FULL/cc-pVTZ-PP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/cc-pVTZ-PP
 hartrees
Energy at 0K-522.302144
Energy at 298.15K 
HF Energy-521.555090
Nuclear repulsion energy141.697675
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ-PP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1087 1087 16.70      
2 A1 406 406 31.24      
3 B2 1135 1135 126.24      

Unscaled Zero Point Vibrational Energy (zpe) 1314.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1314.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/cc-pVTZ-PP
ABC
1.00151 0.30135 0.23165

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ-PP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.275
O2 0.000 1.322 -0.584
O3 0.000 -1.322 -0.584

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.57651.5765
O21.57652.6448
O31.57652.6448

picture of Selenium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Se1 O3 114.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability